Information card for entry 7106349

Structure parameters

• Formula: C27 H22 N O5 P
• Calculated formula: C27 H22 N O5 P
• SMILES: P1(=O)(Oc2c(c3c(O1)cccc3)cccc2)C1=C2CCCC[C@H]2N2OC(=O)[C@H]1c1c2cccc1.P1(=O)(Oc2c(c3c(O1)cccc3)cccc2)C1=C2CCCC[C@@H]2N2OC(=O)[C@@H]1c1c2cccc1
• Title of publication: To stay as allene or go further? Synthesis of novel phosphono-heterocycles and polycyclics via propargyl alcohols
• Authors of publication: Venu Srinivas; K. V. Sajna; K. C. Kumara Swamy
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5629
• a: 10.1245 ± 0.0012 Å
• b: 10.1712 ± 0.0012 Å
• c: 24.0509 ± 0.0019 Å
• α: 90°
• β: 114.46 ± 0.004°
• γ: 90°
• Cell volume: 2254.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No